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ENAMINE-ZINC02635776

 MMsINC code: MMs01265466
Type: Neutral
Formula: C17H15NO4
SMILES:   o1nc(C)c(COC(=O)c2cc3c(cc2O)cccc3)c1C
InChI:   InChI=1/C17H15NO4/c1-10-15(11(2)22-18-10)9-21-17(20)14-7-12-5-3-4-6-13(12)8-16(14)19/h3-8,19H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -4.32357  SlogP: 3.77364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137911  Sterimol/B1: 2.13539  Sterimol/B2: 4.586  Sterimol/B3: 5.44126
  Sterimol/B4: 7.12541  Sterimol/L: 14.818 
 
 Surface and Volume Properties
  Accessible surface: 537.157  Positive charged surface: 294.983  Negative charged surface: 232.442  Volume: 279.75
  Hydrophobic surface: 435.026  Hydrophilic surface: 102.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.